methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

C41H49N3O11 — CID 6636164

IUPACmethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1
InChIInChI=1S/C41H49N3O11/c1-27(38(46)49-2)44-37(45)18-16-31-21-33(53-40(48)42-23-28-15-17-35-36(20-28)52-26-51-35)22-41(54-31)19-9-14-32(55-41)25-50-39(47)43-24-34(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15,17,20,27,31-34H,9,14,16,18-19,21-26H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t27-,31?,32?,33?,41?/m0/s1
InChIKeyJOPCZBRRSZBEAJ-UYUNGCKHSA-N
MW759.85 g/mol
LogP5.47
Rot. Bonds14

About methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636164) has the molecular formula C41H49N3O11 and a molecular weight of 759.85 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
PubChem CID6636164
Molecular FormulaC41H49N3O11
Molecular Weight759.85 g/mol
Exact Mass759.34
IUPAC Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1
InChIInChI=1S/C41H49N3O11/c1-27(38(46)49-2)44-37(45)18-16-31-21-33(53-40(48)42-23-28-15-17-35-36(20-28)52-26-51-35)22-41(54-31)19-9-14-32(55-41)25-50-39(47)43-24-34(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15,17,20,27,31-34H,9,14,16,18-19,21-26H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t27-,31?,32?,33?,41?/m0/s1
InChIKeyJOPCZBRRSZBEAJ-UYUNGCKHSA-N
XLogP5.47
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.85
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636164) is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1.
What is the InChIKey of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The InChIKey is JOPCZBRRSZBEAJ-UYUNGCKHSA-N. The full InChI is InChI=1S/C41H49N3O11/c1-27(38(46)49-2)44-37(45)18-16-31-21-33(53-40(48)42-23-28-15-17-35-36(20-28)52-26-51-35)22-41(54-31)19-9-14-32(55-41)25-50-39(47)43-24-34(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15,17,20,27,31-34H,9,14,16,18-19,21-26H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t27-,31?,32?,33?,41?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 759.85 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).